ID: ALA3360410

Max Phase: Preclinical

Molecular Formula: C33H39Cl2N5O6S

Molecular Weight: 704.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)CCCCCNC(=O)CCCC[C@H]1SCC2NC(=O)NC21)c1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1

Standard InChI:  InChI=1S/C33H39Cl2N5O6S/c1-40(20-12-10-19(11-13-20)24(41)17-33(46)28-21(34)14-15-22(35)29(28)38-31(33)44)27(43)9-3-2-6-16-36-26(42)8-5-4-7-25-30-23(18-47-25)37-32(45)39-30/h10-15,23,25,30,46H,2-9,16-18H2,1H3,(H,36,42)(H,38,44)(H2,37,39,45)/t23?,25-,30?,33?/m1/s1

Standard InChI Key:  BNRAAOGEEJZWFD-SPHXDRBSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 704.68

Molecular Weight (Monoisotopic): 703.1998

AlogP: 4.77

#Rotatable Bonds: 15

Polar Surface Area: 156.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.91

CX Basic pKa:

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: -0.62

References

1. Tosso PN, Kong Y, Scher L, Cummins R, Schneider J, Rahim S, Holman KT, Toretsky J, Wang K, Üren A, Brown ML..  (2014)  Synthesis and structure-activity relationship studies of small molecule disruptors of EWS-FLI1 interactions in Ewing's sarcoma.,  57  (24): [PMID:25432018] [10.1021/jm501372p]

Source

Source(1):

• Scientific Literature